UV3(TeSe3)2
Alexandria ALEXAlex-ID: agm071501409 · Space group: P4_332 (#212)
Basic Information
Formula
UV3(TeSe3)2
Alex-ID
agm071501409
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,179.31
ų
Cell a
10.5652
Å
Cell b
10.5652
Å
Cell c
10.5652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UV3(TeSe3)2
U
4.00 · 8.3%
V
12.00 · 25.0%
Te
8.00 · 16.7%
Se
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0594
eV/atom
Formation energy
-0.6722
eV/atom
Corrected total energy
-295.7472
eV
Raw total energy
-295.7472
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
39.6439
Total magnetisation
19.9940
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
U8VSe17 VTeSe VSe2 Te
Computed at
2024-09-10 18:07:15.647453
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071501409).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071501409
data_agm071501409
_cell_length_a 10.56517
_cell_length_b 10.56517
_cell_length_c 10.56517
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1179.31381
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U1 U 0.12500 0.12500 0.12500 1.00000
U2 U 0.37500 0.87500 0.62500 1.00000
U3 U 0.87500 0.62500 0.37500 1.00000
U4 U 0.62500 0.37500 0.87500 1.00000
V1 V 0.12500 0.61744 0.63256 1.00000
V2 V 0.37500 0.38256 0.13256 1.00000
V3 V 0.87500 0.11744 0.86744 1.00000
V4 V 0.62500 0.88256 0.36744 1.00000
V5 V 0.63256 0.12500 0.61744 1.00000
V6 V 0.13256 0.37500 0.38256 1.00000
V7 V 0.86744 0.87500 0.11744 1.00000
V8 V 0.36744 0.62500 0.88256 1.00000
V9 V 0.61744 0.63256 0.12500 1.00000
V10 V 0.38256 0.13256 0.37500 1.00000
V11 V 0.11744 0.86744 0.87500 1.00000
V12 V 0.88256 0.36744 0.62500 1.00000
Te1 Te 0.85909 0.85909 0.85909 1.00000
Te2 Te 0.64091 0.14091 0.35909 1.00000
Te3 Te 0.14091 0.35909 0.64091 1.00000
Te4 Te 0.35909 0.64091 0.14091 1.00000
Te5 Te 0.10909 0.60909 0.89091 1.00000
Te6 Te 0.39091 0.39091 0.39091 1.00000
Te7 Te 0.60909 0.89091 0.10909 1.00000
Te8 Te 0.89091 0.10909 0.60909 1.00000
Se1 Se 0.11621 0.85927 0.63396 1.00000
Se2 Se 0.38379 0.14073 0.13396 1.00000
Se3 Se 0.88379 0.35927 0.86604 1.00000
Se4 Se 0.61621 0.64073 0.36604 1.00000
Se5 Se 0.63396 0.11621 0.85927 1.00000
Se6 Se 0.13396 0.38379 0.14073 1.00000
Se7 Se 0.86604 0.88379 0.35927 1.00000
Se8 Se 0.36604 0.61621 0.64073 1.00000
Se9 Se 0.85927 0.63396 0.11621 1.00000
Se10 Se 0.14073 0.13396 0.38379 1.00000
Se11 Se 0.35927 0.86604 0.88379 1.00000
Se12 Se 0.64073 0.36604 0.61621 1.00000
Se13 Se 0.10927 0.86621 0.11604 1.00000
Se14 Se 0.39073 0.13379 0.61604 1.00000
Se15 Se 0.60927 0.63379 0.88396 1.00000
Se16 Se 0.89073 0.36621 0.38396 1.00000
Se17 Se 0.36621 0.38396 0.89073 1.00000
Se18 Se 0.63379 0.88396 0.60927 1.00000
Se19 Se 0.13379 0.61604 0.39073 1.00000
Se20 Se 0.86621 0.11604 0.10927 1.00000
Se21 Se 0.88396 0.60927 0.63379 1.00000
Se22 Se 0.38396 0.89073 0.36621 1.00000
Se23 Se 0.11604 0.10927 0.86621 1.00000
Se24 Se 0.61604 0.39073 0.13379 1.00000
